Phase Competition in Bismuth Layered Structure Based on First Principles Thermodynamics

doi:10.15541/jim20140122

Abstract

Abstract:

The difficulties of synthesis of pure Aurivillius phases largely impede them from extensive application. In this work, the first principles thermodynamics approach was applied to investigate the phase competition relation of three homologous Aurivillius series CaBi₂Nb₂O₉-nNaNbO₃, Bi₄Ti₃O₁₂-nSrTiO₃ and Bi₄Ti₃O₁₂-nCaTiO₃, in order to uncover the thermodynamic mechanism of the phase stability. The competition among different phases was analyzed by the relative Gibbs energy as a function of chemical potential of perovskite unit. The analysis reveals that most phases are able to overcome others to be the most stable ones in a certain range as chemical potential increases, which can be applied to interpret the relevant experimental phenomena including the phase mixture and disordered structures. Temperature dependence of phase competition evolutions are also studied based on the configurational and vibrational entropy effect, the former effect changes the competition relations of different phases, while the latter only increases the stable range of the lower phases.

Key words: bismuth layered oxides, first principles thermodynamics, phase competition

CLC Number:

O482
TM22

QIU Rui-Hao, LI Yong-Xiang, ZHANG Wen-Qing. Phase Competition in Bismuth Layered Structure Based on First Principles Thermodynamics[J]. Journal of Inorganic Materials, 2014, 29(11): 1156-1160.

Figures/Tables 3

Fig. 1 Gibbs energy of different phases relative to the elemental phase as a function of chemical potential of Perovskite units Those different phases are indicated by different colors and different types of line

Fig. 2 Stacking model of growth of bismuth layered structure

Fig. 3 Phase competition evolution of the above three series as temperature increases from 0 K to 1273 K Phases with different number of layers are indicated by different colors, and phases at different temperature are indicated by different types of line, dash line for those at 0 K and solid line for those at 1273 K

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